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Zr(FeSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-569247 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(FeSi)2
MP-ID
mp-569247
Elements
3
Sites
5
Density
6.3513
g/cm³
Volume
67.74
ų
Cell a
3.8438
Å
Cell b
3.8438
Å
Cell c
5.3297
Å
α Angle
111.14
°
β Angle
111.14
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.36 4.5846 6.3 (0,0,1)
25.12 3.5449 41.1 (1,0,0)
32.95 2.7180 3.7 (1,-1,0)
37.60 2.3923 46.8 (1,0,1)
37.60 2.3923 46.8 (1,0,-2)
38.51 2.3380 100.0 (1,-1,1)
38.51 2.3380 100.0 (1,-1,-1)
39.30 2.2923 26.2 (0,0,2)
47.30 1.9219 90.0 (2,0,-1)
51.56 1.7725 1.0 (0,2,0)
52.20 1.7523 2.9 (1,1,1)
52.20 1.7523 5.8 (1,-1,2)
52.20 1.7523 2.9 (1,1,-3)
54.29 1.6896 5.0 (2,-1,0)
54.29 1.6896 5.0 (2,1,-1)
55.52 1.6551 12.3 (1,0,2)
55.52 1.6551 12.3 (1,0,-3)
61.93 1.4983 26.0 (2,-1,1)
61.93 1.4983 5.2 (2,-1,-2)
61.93 1.4983 10.4 (2,1,-3)
63.13 1.4728 5.9 (2,0,1)
63.13 1.4728 5.9 (0,2,1)
63.13 1.4728 11.7 (2,0,-3)
69.12 1.3590 13.6 (2,-2,0)
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Energy Properties

Formation Energy/atom
-0.62635
eV/atom
Energy/atom
-7.89402
eV/atom
Energy above Hull
0.0031
eV/atom
Uncorrected Energy
-14.3102
eV/atom
Volume/atom
13.55
ų
c/a Ratio
1.3866

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0006
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
186.785
GPa
GVRH
89.169
GPa
Young's Modulus E
230.783
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.095
Vickers Hardness Est.
8.646
GPa
Ductility
Brittle
Anisotropy
0.222
Lame λ
127.339
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3126
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.320%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2163
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.200
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.631
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2220
Homogeneous Poisson ν
0.2940
Debye Temperature
522.1
K
Sound Velocity
4,182.1
m/s
Homogeneity
0.2940

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-569247
Reference Citation

The crystal structure and related material properties of Zr(FeSi)2 were obtained from the Materials Project database (MP-ID: mp-569247, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Zr(FeSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84383598
_cell_length_b   3.84383594
_cell_length_c   5.32969452
_cell_angle_alpha   111.13738516
_cell_angle_beta   111.13738034
_cell_angle_gamma   90.00000725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(FeSi)2
_chemical_formula_sum   'Zr1 Fe2 Si2'
_cell_volume   67.73709457
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Fe  Fe1  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe2  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si3  1  0.36971212  0.36971212  0.73942525  1.0
  Si  Si4  1  0.63028788  0.63028788  0.26057475  1.0
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